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2011 | 9 | 3 | 474-480
Tytuł artykułu

The effect of alloying on the H-atom adsorption on the (100) surfaces of Pd-Ag, Pd-Pt, Pd-Au, Pt-Ag, and Pt-Au. A theoretical study

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
The effect of alloying on the adsorption of atomic hydrogen was studied using density functional theory (DFT). In the study the (100) surfaces of Pd-Ag, Pd-Pt, Pd-Au, Pt-Ag, and Pt-Au alloys were considered by means of a cluster model. The structural and energetic properties of the H atom adsorbed on the Pd4Me (Me = Ag, Pt, Au) and Pt4Me (Me = Pd, Ag, Au) clusters were calculated and compared with the H-atom adsorption on monometallic clusters. The effect of alloying on the H-atom adsorption is evident for all the investigated bimetallic systems. However, it strongly depends on the second metal atom, Me, is placed in the surface layer or in the subsurface one. In general, the H atom adsorbed in a site containing the second metal exhibits different properties from those characteristic of its adsorption on Pd(100) and Pt(100). Hence, the modified interaction between atomic hydrogen and the alloyed surfaces may increase the selectivity of the catalytic hydrogenation reactions on such surfaces.
Słowa kluczowe
Wydawca

Czasopismo
Rocznik
Tom
9
Numer
3
Strony
474-480
Opis fizyczny
Daty
wydano
2011-06-01
online
2011-03-22
Twórcy
  • University of Łódź
Bibliografia
  • [1] J.M. Thomas, W.J. Thomas, Principles and Practice of Heterogeneous Catalysis (VCH-Wiley, Weinheim, 1997)
  • [2] G.C. Bond, Catalysis by Metals (Academic Press, London, 1962)
  • [3] M.W. Roberts, C.S. McKee, Chemistry of the Metal-Gas Interface (Clarendon Press, Oxford, 1978)
  • [4] J.H. Sinfelt, Bimetallic Catalysis: Discoveries, Concepts and Applications (Wiley, New York, 1982)
  • [5] V. Ponec, G.C. Bond, Catalysis by Metals and Alloys (Elsevier, Amsterdam, 1995)
  • [6] J.H. Sinfelt, Surf. Sci. 500, 923 (2002) http://dx.doi.org/10.1016/S0039-6028(01)01532-1[Crossref]
  • [7] L. Guczi, Catal. Today 101, 53 (2005) http://dx.doi.org/10.1016/j.cattod.2005.01.002[Crossref]
  • [8] G.B. Sergeev, Nanochemistry (Elsevier B.V., Amsterdam, 2006)
  • [9] O.M. Løvvik, R.A. Olsen, J. Chem. Phys. 118, 3268 (2003) http://dx.doi.org/10.1063/1.1536955[Crossref]
  • [10] S. González, K.M. Neyman, S. Shaikhutdinov, H.-J. Freund, F. Illas, J. Phys. Chem. C 111, 6852 (2007) http://dx.doi.org/10.1021/jp071584v[Crossref]
  • [11] P.A. Sheth, M. Neurock, C.M. Smith, J. Phys. Chem. B 109, 12449 (2005) http://dx.doi.org/10.1021/jp050194a[Crossref]
  • [12] D. Mei, E.W. Hansen, M. Neurock, J. Phys. Chem. B 107, 798 (2003) http://dx.doi.org/10.1021/jp0139890[Crossref]
  • [13] O.M. Løvvik, R.A. Olsen, Phys. Rev. B 58, 10890 (1998) http://dx.doi.org/10.1103/PhysRevB.58.10890[Crossref]
  • [14] W. Dong, V. Ledentu, P. Sautet, A. Eichler, J. Hafner, Surf. Sci. 411, 123 (1998) http://dx.doi.org/10.1016/S0039-6028(98)00354-9[Crossref]
  • [15] R.A. Olsen, G.J. Kroes. E.J. Baerends, J. Chem. Phys. 111, 11155 (1999) http://dx.doi.org/10.1063/1.480473[Crossref]
  • [16] I. Efremenko, J. Mol. Catal. A: Chem. 173, 19 (2001) http://dx.doi.org/10.1016/S1381-1169(01)00144-3[Crossref]
  • [17] G.W. Watson, R.P.K. Wells, D.J. Willock, G.J. Hutchings, J. Phys. Chem. B 105, 4889 (2001) http://dx.doi.org/10.1021/jp002864c[Crossref]
  • [18] K. Nobuhara, H. Kasai, H. Nakanishi, A. Okiji, Surf. Sci. 507–510, 82 (2002) http://dx.doi.org/10.1016/S0039-6028(02)01179-2[Crossref]
  • [19] P. Légaré, Surf. Sci. 559, 169 (2004) http://dx.doi.org/10.1016/j.susc.2004.04.013[Crossref]
  • [20] Z. Zhang, M. Minca, C. Deisl, T. Loerting, A. Menzel, E. Bertel, R. Zucca, J. Redinger, Phys. Rev. B 70, 121401 (2004) http://dx.doi.org/10.1103/PhysRevB.70.121401[Crossref]
  • [21] K.P. Huber, G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979) Vol. 4
  • [22] C. Malmberg, R. Scullman, P. Nylen, Ark. Fys. 39, 495 (1969)
  • [23] P.A. Armentrout, J.L. Beauchamp, Acc. Chem. Res. 22, 315 (1989) http://dx.doi.org/10.1021/ar00165a004[Crossref]
  • [24] K. Balasubramanian, P.Y. Feng, M.Z. Liao, J. Chem. Phys. 87, 3981 (1987) http://dx.doi.org/10.1063/1.452952[Crossref]
  • [25] B. Kavig, R. Scullman, Phys. Scr. 9, 33 (1974) http://dx.doi.org/10.1088/0031-8949/9/1/004[Crossref]
  • [26] I. Shim, K.A. Gingerich, J. Chem. Phys. 80, 5107 (1984) http://dx.doi.org/10.1063/1.446582[Crossref]
  • [27] J. Ho, M.L. Polak, K.M. Ervin, W.C. Lineberger, J. Chem. Phys. 99, 8542 (1993) http://dx.doi.org/10.1063/1.465577[Crossref]
  • [28] V. Beutel, H.-G. Krämer, G.L. Bhale, M. Kuhn, K. Weyers, W. Demtröder, J. Chem. Phys. 98, 2699 (1993) http://dx.doi.org/10.1063/1.464151[Crossref]
  • [29] M.D. Morse, Chem. Rev. 86, 1049 (1986) http://dx.doi.org/10.1021/cr00076a005[Crossref]
  • [30] M.B. Airola, M.D. Morse, J. Chem. Phys. 116, 1313 (2002) http://dx.doi.org/10.1063/1.1428753[Crossref]
  • [31] S. Taylor, G.W. Lemire, Y.M. Hamrick, Z. Fu, M.D. Morse, J. Chem. Phys. 89, 5517 (1988) http://dx.doi.org/10.1063/1.455577[Crossref]
  • [32] J.C. Fabbi, J.D. Langenberg, Q.D. Costello, M.D. Morse, L. Karlsson, J. Chem. Phys. 115, 7543 (2001) http://dx.doi.org/10.1063/1.1407273[Crossref]
  • [33] S. Taylor, E.M. Spain, M.D. Morse, J. Chem. Phys. 92, 2710 (1990) http://dx.doi.org/10.1063/1.457917[Crossref]
  • [34] M. Ackerman, F.E. Stafford, J. Drowart, J. Chem. Phys. 33, 1784 (1960) http://dx.doi.org/10.1063/1.1731502[Crossref]
  • [35] M.J. Frisch et al., Gaussian 98, Revision A.6 (Gaussian Inc., Pittsburgh, PA, 1998)
  • [36] F. Jensen, Introduction to Computational Chemistry, 2nd edition (John Wiley & Sons, Chichester, 2007)
  • [37] W. Koch, M.C. Holthausen, A Chemist’s Guide to Density Functional Theory, 2nd edition (Wiley-VCH, Weinheim, 2001) http://dx.doi.org/10.1002/3527600043[Crossref]
  • [38] P.J. Hay, W.R. Wadt, J. Chem. Phys. 82, 299 (1985) http://dx.doi.org/10.1063/1.448975[Crossref]
  • [39] T.H. Dunning Jr, P.J. Hay, In: H.F. Schaefer (Ed.), Modern Theoretical Chemistry, Volume 3: Methods of Electronic Structure Theory (Plenum, New York, 1977) 1
  • [40] S.F. Boys, F. Bernardi, Mol. Phys. 19, 553 (1970) http://dx.doi.org/10.1080/00268977000101561[Crossref]
  • [41] C.N. Rao, K.K. Rao, Can. J. Phys. 42, 1336 (1964)
  • [42] L.-G. Liu, W.A. Bassett, J. Appl. Phys. 44, 1475 (1973) http://dx.doi.org/10.1063/1.1662396[Crossref]
  • [43] Y. Waseda, K. Hirata, M. Ohtani, High Temp. High Pressures 7, 221 (1975)
  • [44] A. Maeland, T.B. Flanagan, Can. J. Phys. 42, 2364 (1964)
Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-011-0028-4
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